4-chloro-6-methyl-2-(3-nitrophenyl)pyrimidine

• ChemBase ID: 258690
• Molecular Formular: C11H8ClN3O2
• Molecular Mass: 249.65312
• Monoisotopic Mass: 249.03050419
• SMILES: [N+](=O)(c1cc(c2nc(cc(n2)C)Cl)ccc1)[O-]
• Canonical SMILES: Cc1cc(Cl)nc(n1)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C11H8ClN3O2/c1-7-5-10(12)14-11(13-7)8-3-2-4-9(6-8)15(16)17/h2-6H,1H3
• InChIKey: NXSVTABWELHVGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-methyl-2-(3-nitrophenyl)pyrimidine
• IUPAC Traditional name: 4-chloro-6-methyl-2-(3-nitrophenyl)pyrimidine
• Synonyms: 4-chloro-6-methyl-2-(3-nitrophenyl)pyrimidine

Database IDs

• MDL Number: MFCD11218774
• PubChem SID: 164314600
• PubChem CID: 39870737

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.4120429
• LogD (pH = 7.4): 3.4122682
• Log P: 3.412271
• Molar Refractivity: 75.9157 cm^3
• Polarizability: 24.407238 Å^3
• Polar Surface Area: 71.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147 - 149°C
• Hydrophobicity(logP): 2.785

Product Information

• Purity: 95%